3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane

C12H20ClNO — CID 63762389

IUPAC3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CC1CCOC1
InChIInChI=1S/C12H20ClNO/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h9-12H,1-8H2
InChIKeyNNRDXQIWCLGIHU-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.26
Rot. Bonds2

About 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63762389) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID63762389
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CC1CCOC1
InChIInChI=1S/C12H20ClNO/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h9-12H,1-8H2
InChIKeyNNRDXQIWCLGIHU-UHFFFAOYSA-N
XLogP2.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 63762389) is 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane is ClC1CC2CCC(C1)N2CC1CCOC1.
What is the InChIKey of 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is NNRDXQIWCLGIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h9-12H,1-8H2.
What are the key properties of 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 229.75 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(oxolan-3-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63762389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).